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BioLiP

PDB CCD ID: TQ1
Number of entries in BioLiP: 1
Chemical formula: C15 H12 N4 O2
InChI: InChI=1S/C15H12N4O2/c20-8-10-7-14-17-18-15(21)19(14)13-6-9(3-4-11(10)13)12-2-1-5-16-12/h1-7,16,20H,8H2,(H,18,21)
InChIKey: FEKDFTQZRBQDGS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc([nH]c1)c2ccc3c(c2)N4C(=NNC4=O)C=C3CO
ACDLabs 12.01O=C1N2c4c(C(=CC2=NN1)CO)ccc(c3cccn3)c4
CACTVS 3.370OCC1=CC2=NNC(=O)N2c3cc(ccc13)c4[nH]ccc4
Name:5-(HYDROXYMETHYL)-8-(1H-PYRROL-2-YL)-2H-[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1-ONE
ChEMBL: CHEMBL2012881
ZINC: ZINC000084602631
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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